N-cyclopentyl-N-{[4-methoxy-3-(thiophen-2-ylmethoxy)phenyl]methyl}pent-4-enamide

• ChemBase编号: 771752
• 分子式: C23H29NO3S
• 平均质量: 399.54626
• 单一同位素质量: 399.18681479
• SMILES: N(C(=O)CCC=C)(Cc1cc(OCc2sccc2)c(cc1)OC)C1CCCC1
• Canonical SMILES: C=CCCC(=O)N(C1CCCC1)Cc1ccc(c(c1)OCc1cccs1)OC
• InChI: InChI=1S/C23H29NO3S/c1-3-4-11-23(25)24(19-8-5-6-9-19)16-18-12-13-21(26-2)22(15-18)27-17-20-10-7-14-28-20/h3,7,10,12-15,19H,1,4-6,8-9,11,16-17H2,2H3
• InChIKey: KIVKCJDZJPADHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N-{[4-methoxy-3-(thiophen-2-ylmethoxy)phenyl]methyl}pent-4-enamide
• IUPAC传统名: N-cyclopentyl-N-{[4-methoxy-3-(thiophen-2-ylmethoxy)phenyl]methyl}pent-4-enamide
• 别名: N-cyclopentyl-N-[4-methoxy-3-(2-thienylmethoxy)benzyl]-4-pentenamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.1039352
• LogD (pH = 7.4): 5.1039357
• Log P: 5.1039357
• 摩尔折射率: 113.587 cm^3
• 极化性: 44.09787 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.61
• LOG S: -5.71
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 9